4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide

C22H31FN4O5S — CID 74443400

IUPAC4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide
SMILESCOCC1CCCN1C(=O)CCC1CNC(=O)C2CC(NS(=O)(=O)c3ccc(F)cc3)CN12
InChIInChI=1S/C22H31FN4O5S/c1-32-14-18-3-2-10-26(18)21(28)9-6-17-12-24-22(29)20-11-16(13-27(17)20)25-33(30,31)19-7-4-15(23)5-8-19/h4-5,7-8,16-18,20,25H,2-3,6,9-14H2,1H3,(H,24,29)
InChIKeyDEEXRHRLNDUWIH-UHFFFAOYSA-N
MW482.58 g/mol
LogP0.46
Rot. Bonds8

About 4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide

4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide (PubChem CID 74443400) has the molecular formula C22H31FN4O5S and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide
PubChem CID74443400
Molecular FormulaC22H31FN4O5S
Molecular Weight482.58 g/mol
Exact Mass482.20
IUPAC Name4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide
SMILESCOCC1CCCN1C(=O)CCC1CNC(=O)C2CC(NS(=O)(=O)c3ccc(F)cc3)CN12
InChIInChI=1S/C22H31FN4O5S/c1-32-14-18-3-2-10-26(18)21(28)9-6-17-12-24-22(29)20-11-16(13-27(17)20)25-33(30,31)19-7-4-15(23)5-8-19/h4-5,7-8,16-18,20,25H,2-3,6,9-14H2,1H3,(H,24,29)
InChIKeyDEEXRHRLNDUWIH-UHFFFAOYSA-N
XLogP0.46
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide with MolForge

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Related Compounds

4-methoxy-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide
CID 74443398
1-[(4R,7S,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea
CID 26763087
N-[(4R,7R,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(dimethylamino)benzamide
CID 163168739
N-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzenesulfonamide
CID 25339118
N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzenesulfonamide
CID 74443266
3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 25339188
3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 163122358
N-[1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]methanesulfonamide
CID 74508770
N-[(4R,7R,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide
CID 162796039
3-[(4R,7R,8aS)-7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
CID 163183283
(4S,7S,8aR)-7-[(4-fluorophenyl)methylamino]-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 162801902
3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 25339186

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide (CID 74443400) is 4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide is COCC1CCCN1C(=O)CCC1CNC(=O)C2CC(NS(=O)(=O)c3ccc(F)cc3)CN12.
What is the InChIKey of 4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide?
The InChIKey is DEEXRHRLNDUWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O5S/c1-32-14-18-3-2-10-26(18)21(28)9-6-17-12-24-22(29)20-11-16(13-27(17)20)25-33(30,31)19-7-4-15(23)5-8-19/h4-5,7-8,16-18,20,25H,2-3,6,9-14H2,1H3,(H,24,29).
What are the key properties of 4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide?
4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide has a molecular weight of 482.58 g/mol, XLogP of 0.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide is sourced from PubChem (CID 74443400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).